2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate

C43H50Cl2F2N12O4 — CID 161327685

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate (PubChem CID 161327685) has the molecular formula C43H50Cl2F2N12O4 and a molecular weight of 907.85 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate
• PubChem CID: 161327685
• Molecular Formula: C43H50Cl2F2N12O4
• Molecular Weight: 907.85 g/mol
• Exact Mass: 906.34
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate
• SMILES: COC(=O)/C=C/CN1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COC(CN1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)OC
• InChI: InChI=1S/C22H24ClFN6O2.C21H26ClFN6O2/c1-32-19(31)5-3-7-30-6-2-4-14(13-30)9-25-22-18(24)12-28-21(29-22)17-11-27-20-16(17)8-15(23)10-26-20;1-30-18(31-2)12-29-5-3-4-13(11-29)7-24-21-17(23)10-27-20(28-21)16-9-26-19-15(16)6-14(22)8-25-19/h3,5,8,10-12,14H,2,4,6-7,9,13H2,1H3,(H,26,27)(H,25,28,29);6,8-10,13,18H,3-5,7,11-12H2,1-2H3,(H,25,26)(H,24,27,28)/b5-3+
• InChIKey: VKZJPVCLJMHPTR-WGCWOXMQSA-N
• XLogP: 7.22
• TPSA: 184.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.85
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate (CID 161327685) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate is COC(=O)/C=C/CN1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.COC(CN1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)OC.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate?

The InChIKey is VKZJPVCLJMHPTR-WGCWOXMQSA-N. The full InChI is InChI=1S/C22H24ClFN6O2.C21H26ClFN6O2/c1-32-19(31)5-3-7-30-6-2-4-14(13-30)9-25-22-18(24)12-28-21(29-22)17-11-27-20-16(17)8-15(23)10-26-20;1-30-18(31-2)12-29-5-3-4-13(11-29)7-24-21-17(23)10-27-20(28-21)16-9-26-19-15(16)6-14(22)8-25-19/h3,5,8,10-12,14H,2,4,6-7,9,13H2,1H3,(H,26,27)(H,25,28,29);6,8-10,13,18H,3-5,7,11-12H2,1-2H3,(H,25,26)(H,24,27,28)/b5-3+;.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate has a molecular weight of 907.85 g/mol, XLogP of 7.22, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(2,2-dimethoxyethyl)piperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine;methyl (E)-4-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 161327685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).